4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

C24H22N4O3 — CID 118986836

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1O
InChIInChI=1S/C24H22N4O3/c1-14-10-19-20(11-15(14)2)27-23(26-19)17-5-7-18(8-6-17)24(30)28-25-13-16-4-9-22(31-3)21(29)12-16/h4-13,29H,1-3H3,(H,26,27)(H,28,30)/b25-13+
InChIKeySOJIVUKJVLSDFP-DHRITJCHSA-N
MW414.47 g/mol
LogP4.32
Rot. Bonds5

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 118986836) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
PubChem CID118986836
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1O
InChIInChI=1S/C24H22N4O3/c1-14-10-19-20(11-15(14)2)27-23(26-19)17-5-7-18(8-6-17)24(30)28-25-13-16-4-9-22(31-3)21(29)12-16/h4-13,29H,1-3H3,(H,26,27)(H,28,30)/b25-13+
InChIKeySOJIVUKJVLSDFP-DHRITJCHSA-N
XLogP4.32
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-Dimethoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 9557788
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]-1H-benzimidazole-5-carbohydrazide
CID 9660657
N'-(4-Hydroxy-3-methoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 135627737
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]-1H-benzimidazole-6-carbohydrazide
CID 135635789
3,4-dimethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 1262390
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
N-(3,4-dimethylphenyl)-2-(4-methoxy-2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965566
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(3-hydroxybenzylidene) benzohydrazide (2)
CID 118986829
(E)-N'-(3,4-dimethoxybenzylidene)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)benzohydrazide (3)
CID 118986830
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(4-methoxybenzylidene) benzohydrazide (20)
CID 118986847
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(furan-2-ylmethylene) benzohydrazide (21)
CID 118986848
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(3-methoxybenzylidene) benzohydrazide (24)
CID 118986851

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (CID 118986836) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1O.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is SOJIVUKJVLSDFP-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-14-10-19-20(11-15(14)2)27-23(26-19)17-5-7-18(8-6-17)24(30)28-25-13-16-4-9-22(31-3)21(29)12-16/h4-13,29H,1-3H3,(H,26,27)(H,28,30)/b25-13+.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 414.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 118986836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).